Electronic Structure and Optical Properties from First-Principles Modeling
2015 (English)In: Copper Zinc Tin Sulfide-Based Thin-Film Solar Cells, John Wiley & Sons, 2015, 75-105 p.Chapter in book (Other academic)
This chapter explores the electronic and optical properties of the kesterite and stannite phases of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) by means of first-principles modeling. It analyzes the optical properties of CZT(S,Se), in terms of the dielectric function and the optical absorption coefficient. The chapter demonstrates the application of density functional theory (DFT) in conjunction with the Kohn-Sham (KS) equation, utilizing the generalized gradient approximation (GGA), the screened hybrid functional, and the single-electron excitation GW approach, as implemented in the Wien2k and VASP software packages. In the theoretical research on CZT(S,Se) several methods and implementations have been utilized, and it is not surprising to find somewhat deviating results for calculations using similar computational approaches. The chapter briefly discusses these methods. It also describes the crystal and electronic structures of kesterite and stannite phases of CZTS and CZTSe.
Place, publisher, year, edition, pages
John Wiley & Sons, 2015. 75-105 p.
Cu2ZnSnS4 (CZTS), Cu2ZnSnSe4 (CZTSe), Density functional theory (DFT), Electronic structure, First-principles modeling, Generalized gradient approximation (GGA), Kohn-Sham (KS) equation, Optical absorption coefficient
IdentifiersURN: urn:nbn:se:kth:diva-194639DOI: 10.1002/9781118437865.ch4ScopusID: 2-s2.0-84975915331ISBN: 9781118437865ISBN: 9781118437872OAI: oai:DiVA.org:kth-194639DiVA: diva2:1046740
QC 201611152016-11-152016-10-312016-11-15Bibliographically approved